5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene

C12H14Cl2N2 — CID 118055288

IUPAC5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
SMILESCC1CN2CCNCc3cc(Cl)c(Cl)c1c32
InChIInChI=1S/C12H14Cl2N2/c1-7-6-16-3-2-15-5-8-4-9(13)11(14)10(7)12(8)16/h4,7,15H,2-3,5-6H2,1H3
InChIKeyHRVADJILYKWTOP-UHFFFAOYSA-N
MW257.16 g/mol
LogP3.02
Rot. Bonds

About 5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene

5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene (PubChem CID 118055288) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is 5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene.

Molecular Properties

Compound Name5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
PubChem CID118055288
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC Name5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
SMILESCC1CN2CCNCc3cc(Cl)c(Cl)c1c32
InChIInChI=1S/C12H14Cl2N2/c1-7-6-16-3-2-15-5-8-4-9(13)11(14)10(7)12(8)16/h4,7,15H,2-3,5-6H2,1H3
InChIKeyHRVADJILYKWTOP-UHFFFAOYSA-N
XLogP3.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
The IUPAC name of 5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene (CID 118055288) is 5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene.
What is the SMILES notation for 5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
The canonical SMILES for 5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene is CC1CN2CCNCc3cc(Cl)c(Cl)c1c32.
What is the InChIKey of 5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
The InChIKey is HRVADJILYKWTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c1-7-6-16-3-2-15-5-8-4-9(13)11(14)10(7)12(8)16/h4,7,15H,2-3,5-6H2,1H3.
What are the key properties of 5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene?
5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene has a molecular weight of 257.16 g/mol, XLogP of 3.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene is sourced from PubChem (CID 118055288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).